14-Chloro-11,13-dihydroxy-7-methyl-4,8,20-trioxatetracyclo[15.2.1.03,5.010,15]icosa-1(19),10(15),11,13,17-pentaen-9-one
| Internal ID | a1e5de1b-7ffa-45c4-80cf-aa7965a2a4d0 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 14-chloro-11,13-dihydroxy-7-methyl-4,8,20-trioxatetracyclo[15.2.1.03,5.010,15]icosa-1(19),10(15),11,13,17-pentaen-9-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H17ClO6/c1-8-4-14-15(25-14)6-10-3-2-9(24-10)5-11-16(18(22)23-8)12(20)7-13(21)17(11)19/h2-3,7-8,14-15,20-21H,4-6H2,1H3 |
| InChI Key | CFVKDYMHTACQOE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H17ClO6 |
| Molecular Weight | 364.80 g/mol |
| Exact Mass | 364.0713660 g/mol |
| Topological Polar Surface Area (TPSA) | 92.40 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.19 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 14-Chloro-11,13-dihydroxy-7-methyl-4,8,20-trioxatetracyclo[15.2.1.03,5.010,15]icosa-1(19),10(15),11,13,17-pentaen-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/c65250e0-85cb-11ee-a0d1-0f4c4b70d294.jpg "2D Structure of 14-Chloro-11,13-dihydroxy-7-methyl-4,8,20-trioxatetracyclo[15.2.1.03,5.010,15]icosa-1(19),10(15),11,13,17-pentaen-9-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9722 | 97.22% |
| Caco-2 | + | 0.6478 | 64.78% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6057 | 60.57% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8871 | 88.71% |
| OATP1B3 inhibitior | + | 0.9270 | 92.70% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.6151 | 61.51% |
| P-glycoprotein inhibitior | - | 0.6936 | 69.36% |
| P-glycoprotein substrate | - | 0.7625 | 76.25% |
| CYP3A4 substrate | + | 0.6155 | 61.55% |
| CYP2C9 substrate | + | 0.6345 | 63.45% |
| CYP2D6 substrate | - | 0.8599 | 85.99% |
| CYP3A4 inhibition | + | 0.5250 | 52.50% |
| CYP2C9 inhibition | - | 0.6139 | 61.39% |
| CYP2C19 inhibition | - | 0.6918 | 69.18% |
| CYP2D6 inhibition | - | 0.8451 | 84.51% |
| CYP1A2 inhibition | - | 0.5870 | 58.70% |
| CYP2C8 inhibition | - | 0.6631 | 66.31% |
| CYP inhibitory promiscuity | - | 0.6579 | 65.79% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7801 | 78.01% |
| Carcinogenicity (trinary) | Danger | 0.5075 | 50.75% |
| Eye corrosion | - | 0.9824 | 98.24% |
| Eye irritation | - | 0.9555 | 95.55% |
| Skin irritation | - | 0.7132 | 71.32% |
| Skin corrosion | - | 0.9306 | 93.06% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3679 | 36.79% |
| Micronuclear | + | 0.6033 | 60.33% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.7360 | 73.60% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.5675 | 56.75% |
| Acute Oral Toxicity (c) | II | 0.3685 | 36.85% |
| Estrogen receptor binding | + | 0.7783 | 77.83% |
| Androgen receptor binding | + | 0.7047 | 70.47% |
| Thyroid receptor binding | - | 0.5245 | 52.45% |
| Glucocorticoid receptor binding | + | 0.8828 | 88.28% |
| Aromatase binding | + | 0.7591 | 75.91% |
| PPAR gamma | + | 0.8122 | 81.22% |
| Honey bee toxicity | - | 0.8665 | 86.65% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.6447 | 64.47% |
| Fish aquatic toxicity | + | 0.9962 | 99.62% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.17% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.28% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.72% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.21% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.74% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.24% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.02% | 94.73% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 89.88% | 95.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.20% | 89.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.79% | 93.40% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.24% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.04% | 90.71% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 82.72% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.35% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.76% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.61% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 60028476 |
| LOTUS | LTS0040529 |
| wikiData | Q103817702 |